Explanation of ferromagnetism origin in N-doped ZnO by first-principle calculations

By ab-initio calculations, the possible source of ferromagnetism in N-doped ZnO compound was systematically studied. The electronic structure and magnetic properties of N-doped ZnO with/without ZnO host and N defects were investigated using the Korringa-Kohn-Rostoker method combined with coherent potential approximation. It was shown that Zn vacancy and the presence of N defects (substitutional, interstitial or combination of both) induce the ferromagnetism in N-doped ZnO. From density of state analysis, it was shown that p-p interaction between 2p-elements (N,O) is the mechanism of ferromagnetic coupling in N-doped ZnO.